1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid

C15H19N3O2 — CID 79641857

IUPAC1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc2ccccc2n1C1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C15H19N3O2/c1-10-17-12-6-2-3-7-13(12)18(10)11-5-4-8-15(16,9-11)14(19)20/h2-3,6-7,11H,4-5,8-9,16H2,1H3,(H,19,20)
InChIKeyQMGOKVFRAFIYIT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.24
Rot. Bonds2

About 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid

1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 79641857) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID79641857
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc2ccccc2n1C1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C15H19N3O2/c1-10-17-12-6-2-3-7-13(12)18(10)11-5-4-8-15(16,9-11)14(19)20/h2-3,6-7,11H,4-5,8-9,16H2,1H3,(H,19,20)
InChIKeyQMGOKVFRAFIYIT-UHFFFAOYSA-N
XLogP2.24
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid (CID 79641857) is 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid is Cc1nc2ccccc2n1C1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is QMGOKVFRAFIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-17-12-6-2-3-7-13(12)18(10)11-5-4-8-15(16,9-11)14(19)20/h2-3,6-7,11H,4-5,8-9,16H2,1H3,(H,19,20).
What are the key properties of 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid?
1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79641857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).